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NCID-ZINC01727679

 MMsINC code: MMs02351200
Type: Ionized
Formula: C5H10Cl3NO
SMILES:   ClC(Cl)(Cl)C([O-])C([NH3+])CC
InChI:   InChI=1/C5H9Cl3NO/c1-2-3(9)4(10)5(6,7)8/h3-4H,2,9H2,1H3/q-1/p+1/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=5.30291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.5 g/mol  logS: -2.06323  SlogP: 1.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201967  Sterimol/B1: 3.15071  Sterimol/B2: 3.50632  Sterimol/B3: 3.9173
  Sterimol/B4: 3.93264  Sterimol/L: 10.9387 
 
 Surface and Volume Properties
  Accessible surface: 353.539  Positive charged surface: 143.036  Negative charged surface: 210.502  Volume: 164.375
  Hydrophobic surface: 107.308  Hydrophilic surface: 246.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02351199
NCID-ZINC01727679